GENERAL INFO

Title: 000129608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 1 O 3 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1340.01035222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3792 0.2596 -1.7386 2.9582

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4250 -136.4914 -141.3937 -6.7281 15.8991 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -1340.01032279 Eh
Zero-point correction 0.388414 Eh
Thermal correction to Energy 0.412370 Eh
Thermal correction to Enthalpy 0.413314 Eh
Thermal correction to Gibbs Free Energy 0.327521 Eh
Sum of electronic and zero-point Energies -1339.621909 Eh
Sum of electronic and thermal Energies -1339.597953 Eh
Sum of electronic and thermal Enthalpies -1339.597009 Eh
Sum of electronic and thermal Free Energies -1339.682802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3423 0.1266 -1.8029 2.9585

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2513 -135.7620 -142.3859 -5.5313 15.8235 -0.9948

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